3-azabicyclo[3.1.1]heptan-1-ylmethanol hydrochloride

• ChemBase ID: 280933
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: C12(CC(C1)CNC2)CO.Cl
• Canonical SMILES: OCC12CNCC(C1)C2.Cl
• InChI: InChI=1S/C7H13NO.ClH/c9-5-7-1-6(2-7)3-8-4-7;/h6,8-9H,1-5H2;1H
• InChIKey: DUEOSOPPSMJXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.1.1]heptan-1-ylmethanol hydrochloride
• IUPAC Traditional name: 3-azabicyclo[3.1.1]heptan-1-ylmethanol hydrochloride
• Synonyms: 3-azabicyclo[3.1.1]hept-1-ylmethanol hydrochloride

Database IDs

• MDL Number: MFCD11100964
• PubChem SID: 180666464
• PubChem CID: 43810926

CALCULATED PROPERTIES

• Acid pKa: 15.070705
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.609883
• LogD (pH = 7.4): -2.5931227
• Log P: -0.42363155
• Molar Refractivity: 35.5482 cm^3
• Polarizability: 14.310322 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.266

Product Information

• Purity: 95%